4RLT

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Fisetin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98000
Spacegroup name	P 41 21 2
Unit cell lengths	82.258, 82.258, 140.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.625 - 2.049
R-factor	0.1592
Rwork	0.158
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rlj
RMSD bond length	0.012
RMSD bond angle	1.234
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.049	4.420	2.049
Rmerge	0.084	0.047	0.440
Number of reflections	31026
<I/σ(I)>	7.9
Completeness [%]	99.8	99.1	99.9
Redundancy	9.5	8.7	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	100 mM HEPES, pH 7.5, 26% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 289K